CID 3842046

618441-33-1

Structural Information

Molecular Formula
C26H23BrN4O4S
SMILES
CC1=CC=C(C=C1)OCC2=NN=C(N2C3=CC=CC=C3Br)SCC(=O)NC4=CC=C(C=C4)C(=O)OC
InChI
InChI=1S/C26H23BrN4O4S/c1-17-7-13-20(14-8-17)35-15-23-29-30-26(31(23)22-6-4-3-5-21(22)27)36-16-24(32)28-19-11-9-18(10-12-19)25(33)34-2/h3-14H,15-16H2,1-2H3,(H,28,32)
InChIKey
LRTAVHBVBJXCNS-UHFFFAOYSA-N
Compound name
methyl 4-[[2-[[4-(2-bromophenyl)-5-[(4-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

566.0623 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 567.06958 215.0
[M+Na]+ 589.05152 219.2
[M+NH4]+ 584.09612 216.5
[M+K]+ 605.02546 218.3
[M-H]- 565.05502 218.7
[M+Na-2H]- 587.03697 220.3
[M]+ 566.06175 215.8
[M]- 566.06285 215.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.